N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

C20H20N6O2 — CID 89432656

IUPACN-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C)c1
InChIInChI=1S/C20H20N6O2/c1-4-17(27)23-14-6-5-7-15(10-14)24-19-13(2)11-22-20(26-19)25-16-8-9-18(28-3)21-12-16/h4-12H,1H2,2-3H3,(H,23,27)(H2,22,24,25,26)
InChIKeyRVACTLOLHGHYEX-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.80
Rot. Bonds7

About N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 89432656) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID89432656
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC NameN-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C)c1
InChIInChI=1S/C20H20N6O2/c1-4-17(27)23-14-6-5-7-15(10-14)24-19-13(2)11-22-20(26-19)25-16-8-9-18(28-3)21-12-16/h4-12H,1H2,2-3H3,(H,23,27)(H2,22,24,25,26)
InChIKeyRVACTLOLHGHYEX-UHFFFAOYSA-N
XLogP3.80
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 89432656) is N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C)c1.
What is the InChIKey of N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is RVACTLOLHGHYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-4-17(27)23-14-6-5-7-15(10-14)24-19-13(2)11-22-20(26-19)25-16-8-9-18(28-3)21-12-16/h4-12H,1H2,2-3H3,(H,23,27)(H2,22,24,25,26).
What are the key properties of N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 376.42 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 89432656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).